beta-Isocyclolavandulyl propionate

Details

• Internal ID: f0101143-0412-4783-bc64-bc891590c3e7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl propanoate
• SMILES (Canonical): CCC(=O)OCC1=CCC(CC1C)(C)C
• SMILES (Isomeric): CCC(=O)OCC1=CCC(C[C@H]1C)(C)C
• InChI: InChI=1S/C13H22O2/c1-5-12(14)15-9-11-6-7-13(3,4)8-10(11)2/h6,10H,5,7-9H2,1-4H3/t10-/m1/s1
• InChI Key: XOZBCNJUNGIXPL-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10

Synonyms

• .beta.-Isocyclolavandulyl propionate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.70%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.02%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.81%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.57%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.10%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.81%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.57%	99.17%

Plants that contains it

• Ferula feruloides

Cross-Links

• PubChem: 91750010
• LOTUS: LTS0211636
• wikiData: Q105338035